2-(5-methyl-1,2-oxazol-3-yl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)piperidine-1-carboxamide

• ChemBase编号: 769648
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1cc2N(C(=O)COc2cc1)C
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1ccc2c(c1)N(C)C(=O)CO2
• InChI: InChI=1S/C19H22N4O4/c1-12-9-14(21-27-12)15-5-3-4-8-23(15)19(25)20-13-6-7-17-16(10-13)22(2)18(24)11-26-17/h6-7,9-10,15H,3-5,8,11H2,1-2H3,(H,20,25)
• InChIKey: CPXPEPYNIGDHPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)piperidine-1-carboxamide
• IUPAC传统名: 2-(5-methyl-1,2-oxazol-3-yl)-N-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)piperidine-1-carboxamide
• 别名: 2-(5-methylisoxazol-3-yl)-N-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.6235485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.40257
• LogD (pH = 7.4): 1.4025708
• Log P: 1.4025711
• 摩尔折射率: 99.8435 cm^3
• 极化性: 37.05995 Å^3
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.85
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 2